6Z2V
CLK3 A319V mutant bound with beta-carboline KH-CARB13 (Cpd 3)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.2 |
| Synchrotron site | BESSY |
| Beamline | 14.2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-10-18 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 0.9184 |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 84.376, 45.393, 106.334 |
| Unit cell angles | 90.00, 111.16, 90.00 |
Refinement procedure
| Resolution | 39.370 - 2.600 |
| R-factor | 0.2051 |
| Rwork | 0.202 |
| R-free | 0.26450 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2eu9 |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.788 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.32) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 39.370 | 39.340 | 2.720 |
| High resolution limit [Å] | 2.600 | 9.010 | 2.600 |
| Rmerge | 0.246 | 0.096 | 1.319 |
| Rmeas | 0.266 | 0.104 | 1.422 |
| Rpim | 0.101 | 0.040 | 0.527 |
| Total number of observations | 2086 | 10378 | |
| Number of reflections | 11812 | 312 | 1441 |
| <I/σ(I)> | 6.4 | 16.2 | 1.6 |
| Completeness [%] | 100.0 | 98.9 | 100 |
| Redundancy | 6.9 | 6.7 | 7.2 |
| CC(1/2) | 0.985 | 0.990 | 0.597 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 278 | 24% PEG 3350, 0,2M KSCN, 10% Ethylene Glycol, 0.1M bis-tris propane |
